[Wien] save_lapw and optimize script

[Fecher, Gerhard]

addendum:
It appears only for
   -o -f
but not for
   -f -o
reason is that save_lapw uses aleways "set new" together with -f (and also -s, -d) 
new is already set before the commandline switches are analysed,
is there a reason that those switches need new but cannot run with old ?
easiest workarround is to remove the "set new" for     "case -[F|f] ", etc..

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, Gerhard [fecher at uni-mainz.de]
Gesendet: Montag, 15. Dezember 2014 12:32
An: A Mailing list for WIEN2k users
Betreff: [Wien] save_lapw and optimize script

To whom it concerns,
I was just doing a volume optimization
    when I use the -o switch only the clm, scf, and struct files are saved
but
    when I use the -o and -f switches, all input files are also saved (behaves like the new version) is this wanted ?
    I guess not, because in volume or other optimizations all those saved files are the same

For me it seems more practical when the template would suggest save_lapw -o -f ${i}  instead of  save_lapw -f ${i}_default
otherwise one needs to change all names of the cases in the loop
      from case_vol___0.0 to case_vol___0.0_default, etc.
if one likes to continue with different parameters and the preconverged clm's
(-o is just to prevent that too many identical files are produced that are not needed)


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
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